7SIU
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![BU of 7siu by Molmil](/molmil-images/mine/7siu) | Crystal structure of HPK1 (MAP4K1) complex with inhibitor A-745 | Descriptor: | 6-[(5R)-5-benzamidocyclohex-1-en-1-yl]-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1, SULFATE ION | Authors: | Longenecker, K.L, Korepanova, A, Qiu, W. | Deposit date: | 2021-10-14 | Release date: | 2022-03-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.786 Å) | Cite: | The HPK1 Inhibitor A-745 Verifies the Potential of Modulating T Cell Kinase Signaling for Immunotherapy. Acs Chem.Biol., 17, 2022
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7UAD
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![BU of 7uad by Molmil](/molmil-images/mine/7uad) | Crystal structure of human PTPN2 with inhibitor ABBV-CLS-484 | Descriptor: | 5-{(7R)-1-fluoro-3-hydroxy-7-[(3-methylbutyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl}-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione, Tyrosine-protein phosphatase non-receptor type 2 | Authors: | Longenecker, K.L, Qiu, W, Sun, Q, Frost, J.M. | Deposit date: | 2022-03-12 | Release date: | 2023-07-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.044 Å) | Cite: | The PTPN2/PTPN1 inhibitor ABBV-CLS-484 unleashes potent anti-tumour immunity. Nature, 622, 2023
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6E6J
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![BU of 6e6j by Molmil](/molmil-images/mine/6e6j) | BRD2_Bromodomain2 complex with inhibitor 744 | Descriptor: | Bromodomain-containing protein 2, N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide | Authors: | Longenecker, K.L, Park, C.H, Bigelow, L. | Deposit date: | 2018-07-25 | Release date: | 2019-07-31 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Selective inhibition of the BD2 bromodomain of BET proteins in prostate cancer. Nature, 578, 2020
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6ONY
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![BU of 6ony by Molmil](/molmil-images/mine/6ony) | BRD2_Bromodomain1 complex with inhibitor 744 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide | Authors: | Longenecker, K.L, Bigelow, L. | Deposit date: | 2019-04-22 | Release date: | 2020-01-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Selective inhibition of the BD2 bromodomain of BET proteins in prostate cancer. Nature, 578, 2020
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3E8U
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![BU of 3e8u by Molmil](/molmil-images/mine/3e8u) | Crystal structure and thermodynamic analysis of diagnostic Fab 106.3 complexed with BNP 5-13 (C10A) reveal basis of selective molecular recognition | Descriptor: | BNP peptide epitope, Fab 106.3 heavy chain, Fab 106.3 light chain | Authors: | Longenecker, K.L, Ruan, Q, Fry, E.H, Saldana, S.S, Brophy, S.E, Richardson, P.L, Tetin, S.Y. | Deposit date: | 2008-08-20 | Release date: | 2009-07-07 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure and thermodynamic analysis of diagnostic mAb 106.3 complexed with BNP 5-13 (C10A). Proteins, 76, 2009
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5DYO
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![BU of 5dyo by Molmil](/molmil-images/mine/5dyo) | Fab43.1 complex with flourescein | Descriptor: | 2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)-BENZOIC ACID, Fab 43.1 Heavy Chain, Fab 43.1 Light Chain, ... | Authors: | Longenecker, K.L, Judge, R.A. | Deposit date: | 2015-09-25 | Release date: | 2016-01-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Three-dimensional structure, binding, and spectroscopic characteristics of the monoclonal antibody 43.1 directed to the carboxyphenyl moiety of fluorescein. Biopolymers, 105, 2016
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7LAW
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![BU of 7law by Molmil](/molmil-images/mine/7law) | crystal structure of GITR complex with GITR-L | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Tumor necrosis factor ligand superfamily member 18, Tumor necrosis factor receptor superfamily member 18 | Authors: | Longenecker, K.L, Rogers, B, Bigelow, L, Judge, R.A, Alvarez, H. | Deposit date: | 2021-01-07 | Release date: | 2022-03-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.752 Å) | Cite: | An anti-PD-1-GITR-L bispecific agonist induces GITR clustering-mediated T cell activation for cancer immunotherapy. Nat Cancer, 3, 2022
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5WI1
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1CC0
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![BU of 1cc0 by Molmil](/molmil-images/mine/1cc0) | CRYSTAL STRUCTURE OF THE RHOA.GDP-RHOGDI COMPLEX | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, rho GDP dissociation inhibitor alpha, ... | Authors: | Longenecker, K.L, Read, P, Derewenda, U, Dauter, Z, Garrard, S, Walker, L, Somlyo, A.V, Somlyo, A.P, Nakamoto, R.K, Derewenda, Z.S. | Deposit date: | 1999-03-03 | Release date: | 2000-01-07 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (5 Å) | Cite: | How RhoGDI binds Rho. Acta Crystallogr.,Sect.D, 55, 1999
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5WI0
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7M2F
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![BU of 7m2f by Molmil](/molmil-images/mine/7m2f) | CDK2 with compound 14 inhibitor with carboxylate | Descriptor: | Cyclin-dependent kinase 2, [(1r,4r)-4-{4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydropyridin-1(2H)-yl}cyclohexyl]acetic acid | Authors: | Longenecker, K.L, Qiu, W, Korepanova, A, Tong, Y. | Deposit date: | 2021-03-16 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.632 Å) | Cite: | Balancing Properties with Carboxylates: A Lead Optimization Campaign for Selective and Orally Active CDK9 Inhibitors. Acs Med.Chem.Lett., 12, 2021
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2G5P
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![BU of 2g5p by Molmil](/molmil-images/mine/2g5p) | Crystal structure of human dipeptidyl peptidase IV (DPPIV) complexed with cyanopyrrolidine (C5-pro-pro) inhibitor 21ac | Descriptor: | 4-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHOXY}-3-TERT-BUTYLBENZOIC ACID, Dipeptidyl peptidase 4 | Authors: | Longenecker, K.L, Fry, E.H, Lake, M.R, Solomon, L.R, Pei, Z, Li, X. | Deposit date: | 2006-02-23 | Release date: | 2006-07-04 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery, structure-activity relationship, and pharmacological evaluation of (5-substituted-pyrrolidinyl-2-carbonyl)-2-cyanopyrrolidines as potent dipeptidyl peptidase IV inhibitors. J.Med.Chem., 49, 2006
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4OCY
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![BU of 4ocy by Molmil](/molmil-images/mine/4ocy) | Fab for methotrexate (unbound apo) | Descriptor: | Fab ADD058 Heavy Chain, Fab ADD058 Light Chain | Authors: | Longenecker, K.L, Judge, R.A, Gayda, S, Manoj, S, Saldana, S, Ruan, Q, Swift, K, Tetin, S. | Deposit date: | 2014-01-09 | Release date: | 2014-07-02 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Water channel in the binding site of a high affinity anti-methotrexate antibody. Biochemistry, 53, 2014
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4OCX
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![BU of 4ocx by Molmil](/molmil-images/mine/4ocx) | Fab complex with methotrexate | Descriptor: | Fab ADD056 Heavy Chain, Fab ADD056 Light Chain, N-(4-{[(2,4-DIAMINOPTERIDIN-1-IUM-6-YL)METHYL](METHYL)AMINO}BENZOYL)-L-GLUTAMIC ACID | Authors: | Longenecker, K.L, Judge, R.A, Gayda, S, Manoj, S, Saldana, S, Ruan, Q, Swift, K, Tetin, S. | Deposit date: | 2014-01-09 | Release date: | 2014-07-02 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Water channel in the binding site of a high affinity anti-methotrexate antibody. Biochemistry, 53, 2014
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6X81
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6X85
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![BU of 6x85 by Molmil](/molmil-images/mine/6x85) | Crystal Structure of TNFalpha with indolinone compound 9 | Descriptor: | 1-{[2-(difluoromethoxy)phenyl]methyl}-2,2-dimethyl-1,2-dihydro-3H-indol-3-one, Tumor necrosis factor | Authors: | Longenecker, K.L, Stoll, V.S. | Deposit date: | 2020-06-01 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Development of Orally Efficacious Allosteric Inhibitors of TNF alpha via Fragment-Based Drug Design. J.Med.Chem., 64, 2021
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1CKJ
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2AM1
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![BU of 2am1 by Molmil](/molmil-images/mine/2am1) | sp protein ligand 1 | Descriptor: | 2,4-DICHLORO-N-(3-CYANO-4,5,6,7-TETRAHYDRO-BENZOTHIOPHEN-2YL)-5-(MORPHOLINE-4-SULFONYL)-BENZAMIDE, GLYCEROL, UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase, ... | Authors: | Longenecker, K.L, Stamper, G.F, Hajduk, P.J, Fry, E.H, Jakob, C.G, Harlan, J.E, Edalji, R, Bartley, D.M, Walter, K.A, Solomon, L.R. | Deposit date: | 2005-08-08 | Release date: | 2006-01-24 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure of MurF from Streptococcus pneumoniae co-crystallized with a small molecule inhibitor exhibits interdomain closure Protein Sci., 14, 2005
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2AM2
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![BU of 2am2 by Molmil](/molmil-images/mine/2am2) | sp protein ligand 2 | Descriptor: | 2-CHLORO-N-(3-CYANO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHEN-2-YL)-5-DIETHYLSULFAMOYL-BENZAMIDE, UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase, MurF protein | Authors: | Longenecker, K.L, Stamper, G.F, Hajduk, P.J, Fry, E.H, Jakob, C.G, Harlan, J.E, Edalji, R, Bartley, D.M, Walter, K.A, Solomon, L.R. | Deposit date: | 2005-08-08 | Release date: | 2006-01-24 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure of MurF from Streptococcus pneumoniae co-crystallized with a small molecule inhibitor exhibits interdomain closure Protein Sci., 14, 2005
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1CKI
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![BU of 1cki by Molmil](/molmil-images/mine/1cki) | |
2G63
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![BU of 2g63 by Molmil](/molmil-images/mine/2g63) | Crystal structure of human dipeptidyl peptidase IV (DPPIV) complexed with cyanopyrrolidine (C5-pro-pro) inhibitor 24b | Descriptor: | Dipeptidyl peptidase 4, METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]AMINO}BENZOATE | Authors: | Longenecker, K.L, Fry, E.H, Lake, M.R, Solomon, L.R, Pei, Z, Li, X. | Deposit date: | 2006-02-24 | Release date: | 2006-07-04 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery, structure-activity relationship, and pharmacological evaluation of (5-substituted-pyrrolidinyl-2-carbonyl)-2-cyanopyrrolidines as potent dipeptidyl peptidase IV inhibitors. J.Med.Chem., 49, 2006
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2G5T
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![BU of 2g5t by Molmil](/molmil-images/mine/2g5t) | Crystal structure of human dipeptidyl peptidase IV (DPPIV) complexed with cyanopyrrolidine (C5-pro-pro) inhibitor 21ag | Descriptor: | 3-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHOXY}-4-CHLOROBENZOIC ACID, Dipeptidyl peptidase 4 | Authors: | Longenecker, K.L, Fry, E.H, Lake, M.R, Solomon, L.R, Pei, Z, Li, X. | Deposit date: | 2006-02-23 | Release date: | 2006-07-04 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery, structure-activity relationship, and pharmacological evaluation of (5-substituted-pyrrolidinyl-2-carbonyl)-2-cyanopyrrolidines as potent dipeptidyl peptidase IV inhibitors. J.Med.Chem., 49, 2006
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5TFR
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![BU of 5tfr by Molmil](/molmil-images/mine/5tfr) | Crystal structure of Zika Virus NS5 protein | Descriptor: | Genome polyprotein, S-ADENOSYL-L-HOMOCYSTEINE, ZINC ION | Authors: | Longenecker, K.L, Upadhyay, A.K. | Deposit date: | 2016-09-26 | Release date: | 2016-10-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Crystal structure of full-length Zika virus NS5 protein reveals a conformation similar to Japanese encephalitis virus NS5. Acta Crystallogr F Struct Biol Commun, 73, 2017
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2ILT
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![BU of 2ilt by Molmil](/molmil-images/mine/2ilt) | Human 11-beta-Hydroxysteroid Dehydrogenase (HSD1) with NADP and Adamantane Sulfone Inhibitor | Descriptor: | 2-(2-CHLORO-4-FLUOROPHENOXY)-2-METHYL-N-[(1R,2S,3S,5S,7S)-5-(METHYLSULFONYL)-2-ADAMANTYL]PROPANAMIDE, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Longenecker, K.L, Sorensen, B, Judge, R, Qin, W, Link, J.T. | Deposit date: | 2006-10-03 | Release date: | 2007-04-03 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Adamantane sulfone and sulfonamide 11-beta-HSD1 Inhibitors. Bioorg.Med.Chem.Lett., 17, 2007
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2IRW
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![BU of 2irw by Molmil](/molmil-images/mine/2irw) | Human 11-beta-Hydroxysteroid Dehydrogenase (HSD1) with NADP and Adamantane Ether Inhibitor | Descriptor: | (1S,3R,4S,5S,7S)-4-{[2-(4-METHOXYPHENOXY)-2-METHYLPROPANOYL]AMINO}ADAMANTANE-1-CARBOXAMIDE, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Longenecker, K.L, Patel, J.R, Russell, J, Qin, W. | Deposit date: | 2006-10-16 | Release date: | 2007-01-23 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Discovery of adamantane ethers as inhibitors of 11beta-HSD-1: Synthesis and biological evaluation. Bioorg.Med.Chem.Lett., 17, 2007
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